(2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide

C171H217ClF5N27O36 — CID 160508813

IUPAC(2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
SMILESCOc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CN(C)CCN3C(=O)[C@@H]3CCCN3C2=O)c1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)NC(=O)Cc3ccc(Cl)cc3F)C(=O)N3CCC[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(CC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1
InChIInChI=1S/C45H58N6O10.C43H57N7O9.C42H54FN7O9.C41H48ClF4N7O8/c1-25-9-7-10-29(17-25)19-33(47-38(53)21-30-13-14-31-11-8-16-60-37(31)20-30)40(54)48-39-28(4)61-45(59)36-18-26(2)23-50(36)42(56)27(3)46-41(55)34-12-5-6-15-49(34)43(57)35-22-32(52)24-51(35)44(39)58;1-24-10-12-29(13-11-24)19-36(52)45-32(18-30-9-7-8-25(2)16-30)38(53)46-37-28(5)59-43(58)34-17-26(3)21-49(34)40(55)27(4)44-39(54)35-23-47(6)14-15-48(35)41(56)33-20-31(51)22-50(33)42(37)57;1-24-11-12-28(30(43)16-24)20-36(51)45-31(19-27-8-6-9-29(18-27)58-5)37(52)46-32-23-59-42(57)34-17-25(2)21-50(34)39(54)26(3)44-38(53)35-22-47(4)14-15-49(35)41(56)33-10-7-13-48(33)40(32)55;1-22-14-32-40(60)61-21-30(38(58)51-11-5-8-31(51)39(59)52-13-12-50(3)20-33(52)36(56)47-23(2)37(57)53(32)19-22)49-35(55)29(16-24-6-4-7-26(15-24)41(44,45)46)48-34(54)17-25-9-10-27(42)18-28(25)43/h7,9-10,13-14,17,20,26-28,32-36,39,52H,5-6,8,11-12,15-16,18-19,21-24H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);7-13,16,26-28,31-35,37,51H,14-15,17-23H2,1-6H3,(H,44,54)(H,45,52)(H,46,53);6,8-9,11-12,16,18,25-26,31-35H,7,10,13-15,17,19-23H2,1-5H3,(H,44,53)(H,45,51)(H,46,52);4,6-7,9-10,15,18,22-23,29-33H,5,8,11-14,16-17,19-21H2,1-3H3,(H,47,56)(H,48,54)(H,49,55)/t26-,27+,28+,32-,33+,34+,35+,36+,39+;26-,27+,28+,31-,32+,33+,34+,35+,37+;25-,26+,31+,32+,33+,34+,35+;22-,23+,29+,30+,31+,32+,33+/m1111/s1
InChIKeyQSTRTDXQAQQWFI-HBFVTOFPSA-N
MW3357.21 g/mol
LogP2.97
Rot. Bonds29

About (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide

(2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide (PubChem CID 160508813) has the molecular formula C171H217ClF5N27O36 and a molecular weight of 3357.21 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
PubChem CID160508813
Molecular FormulaC171H217ClF5N27O36
Molecular Weight3357.21 g/mol
Exact Mass3354.56
IUPAC Name(2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
SMILESCOc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CN(C)CCN3C(=O)[C@@H]3CCCN3C2=O)c1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)NC(=O)Cc3ccc(Cl)cc3F)C(=O)N3CCC[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(CC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1
InChIInChI=1S/C45H58N6O10.C43H57N7O9.C42H54FN7O9.C41H48ClF4N7O8/c1-25-9-7-10-29(17-25)19-33(47-38(53)21-30-13-14-31-11-8-16-60-37(31)20-30)40(54)48-39-28(4)61-45(59)36-18-26(2)23-50(36)42(56)27(3)46-41(55)34-12-5-6-15-49(34)43(57)35-22-32(52)24-51(35)44(39)58;1-24-10-12-29(13-11-24)19-36(52)45-32(18-30-9-7-8-25(2)16-30)38(53)46-37-28(5)59-43(58)34-17-26(3)21-49(34)40(55)27(4)44-39(54)35-23-47(6)14-15-48(35)41(56)33-20-31(51)22-50(33)42(37)57;1-24-11-12-28(30(43)16-24)20-36(51)45-31(19-27-8-6-9-29(18-27)58-5)37(52)46-32-23-59-42(57)34-17-25(2)21-50(34)39(54)26(3)44-38(53)35-22-47(4)14-15-49(35)41(56)33-10-7-13-48(33)40(32)55;1-22-14-32-40(60)61-21-30(38(58)51-11-5-8-31(51)39(59)52-13-12-50(3)20-33(52)36(56)47-23(2)37(57)53(32)19-22)49-35(55)29(16-24-6-4-7-26(15-24)41(44,45)46)48-34(54)17-25-9-10-27(42)18-28(25)43/h7,9-10,13-14,17,20,26-28,32-36,39,52H,5-6,8,11-12,15-16,18-19,21-24H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);7-13,16,26-28,31-35,37,51H,14-15,17-23H2,1-6H3,(H,44,54)(H,45,52)(H,46,53);6,8-9,11-12,16,18,25-26,31-35H,7,10,13-15,17,19-23H2,1-5H3,(H,44,53)(H,45,51)(H,46,52);4,6-7,9-10,15,18,22-23,29-33H,5,8,11-14,16-17,19-21H2,1-3H3,(H,47,56)(H,48,54)(H,49,55)/t26-,27+,28+,32-,33+,34+,35+,36+,39+;26-,27+,28+,31-,32+,33+,34+,35+,37+;25-,26+,31+,32+,33+,34+,35+;22-,23+,29+,30+,31+,32+,33+/m1111/s1
InChIKeyQSTRTDXQAQQWFI-HBFVTOFPSA-N
XLogP2.97
TPSA766.76 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds29
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003357.21
LogP ≤ 52.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Analyze (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide with MolForge

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Related Compounds

CID 157441792
CID 157441792
CID 157539228
CID 157539228
CID 161420829
CID 161420829
CID 157209904
CID 157209904
CID 157706312
CID 157706312
CID 158545348
CID 158545348
CID 158752034
CID 158752034
CID 159249674
CID 159249674
CID 159286949
CID 159286949
CID 159448681
CID 159448681
CID 159772520
CID 159772520
CID 161273509
CID 161273509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide (CID 160508813) is (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide is COc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CN(C)CCN3C(=O)[C@@H]3CCCN3C2=O)c1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)NC(=O)Cc3ccc(Cl)cc3F)C(=O)N3CCC[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(CC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCN(C)C[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.
What is the InChIKey of (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?
The InChIKey is QSTRTDXQAQQWFI-HBFVTOFPSA-N. The full InChI is InChI=1S/C45H58N6O10.C43H57N7O9.C42H54FN7O9.C41H48ClF4N7O8/c1-25-9-7-10-29(17-25)19-33(47-38(53)21-30-13-14-31-11-8-16-60-37(31)20-30)40(54)48-39-28(4)61-45(59)36-18-26(2)23-50(36)42(56)27(3)46-41(55)34-12-5-6-15-49(34)43(57)35-22-32(52)24-51(35)44(39)58;1-24-10-12-29(13-11-24)19-36(52)45-32(18-30-9-7-8-25(2)16-30)38(53)46-37-28(5)59-43(58)34-17-26(3)21-49(34)40(55)27(4)44-39(54)35-23-47(6)14-15-48(35)41(56)33-20-31(51)22-50(33)42(37)57;1-24-11-12-28(30(43)16-24)20-36(51)45-31(19-27-8-6-9-29(18-27)58-5)37(52)46-32-23-59-42(57)34-17-25(2)21-50(34)39(54)26(3)44-38(53)35-22-47(4)14-15-49(35)41(56)33-10-7-13-48(33)40(32)55;1-22-14-32-40(60)61-21-30(38(58)51-11-5-8-31(51)39(59)52-13-12-50(3)20-33(52)36(56)47-23(2)37(57)53(32)19-22)49-35(55)29(16-24-6-4-7-26(15-24)41(44,45)46)48-34(54)17-25-9-10-27(42)18-28(25)43/h7,9-10,13-14,17,20,26-28,32-36,39,52H,5-6,8,11-12,15-16,18-19,21-24H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);7-13,16,26-28,31-35,37,51H,14-15,17-23H2,1-6H3,(H,44,54)(H,45,52)(H,46,53);6,8-9,11-12,16,18,25-26,31-35H,7,10,13-15,17,19-23H2,1-5H3,(H,44,53)(H,45,51)(H,46,52);4,6-7,9-10,15,18,22-23,29-33H,5,8,11-14,16-17,19-21H2,1-3H3,(H,47,56)(H,48,54)(H,49,55)/t26-,27+,28+,32-,33+,34+,35+,36+,39+;26-,27+,28+,31-,32+,33+,34+,35+,37+;25-,26+,31+,32+,33+,34+,35+;22-,23+,29+,30+,31+,32+,33+/m1111/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide?
(2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide has a molecular weight of 3357.21 g/mol, XLogP of 2.97, 29 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methoxyphenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19,24-tetramethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 160508813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).